| Property name | Tool | Property value |
|---|---|---|
| Molecular weight (g/mol) | RDKit | 0 |
| Log P | RDKit | 0 |
| Topological polar surface area (Å2) | RDKit | |
| Number of hydrogen bond acceptors | RDKit | |
| Number of hydrogen bond donors | RDKit | |
| Number of carbon atoms | RDKit | |
| Number of heavy atoms | RDKit | |
| Number of heteroatoms | RDKit | |
| Number of nitrogen atoms | RDKit | |
| Number of sulfur atoms | RDKit | |
| Number of chiral carbon atoms | RDKit | |
| Stereochemical complexity | RDKit | 0 |
| Number of sp hybridized carbon atoms | RDKit | |
| Number of sp2 hybridized carbon atoms | RDKit | |
| Number of sp3 hybridized carbon atoms | RDKit | |
| Shape complexity | RDKit | |
| Number of rotatable bonds | RDKit | |
| Number of aliphatic carbocycles | RDKit | |
| Number of aliphatic heterocycles | RDKit | |
| Number of aliphatic rings | RDKit | |
| Number of aromatic carbocycles | RDKit | |
| Number of aromatic heterocycles | RDKit | |
| Number of aromatic rings | RDKit | |
| Total number of rings | RDKit | |
| Number of saturated carbocycles | RDKit | |
| Number of saturated heterocycles | RDKit | |
| Number of saturated rings | RDKit | |
| Number of Smallest Set of Smallest Rings (SSSR) | RDKit |
| Property name | Tool | Property value |
|---|---|---|
| Number of Lipinski’s rule of 5 violations | RDKit | 0 |
| Lipinski’s rule of 5 | RDKit | Passed |
| Number of Ghose rule violations | RDKit | 3 |
| Ghose rule | RDKit | Failed |
| Veber rule | RDKit | Good |
| Egan rule | RDKit | Good |
| GSK 4/400 rule | RDKit | Good |
| Pfizer 3/75 rule | RDKit | Bad |
| Weighted quantitative estimate of drug-likeness (QEDw) score | RDKit | 0.49 |
| Property name | Tool | Property value |
|---|---|---|
| Bioavailability score | SwissADME | 0.55 |
| Solubility class [ESOL] | SwissADME | Very soluble |
| Solubility class [Silicos-IT] | SwissADME | Soluble |
| Blood Brain Barrier permeation | SwissADME | Yes |
| Gastrointestinal absorption | SwissADME | High |
| Log Kp (Skin permeation, cm/s) | SwissADME | -6.55 |
| Number of PAINS structural alerts | SwissADME | 0.0 |
| Number of Brenk structural alerts | SwissADME | 1.0 |
| CYP1A2 inhibitor | SwissADME | No |
| CYP2C19 inhibitor | SwissADME | No |
| CYP2C9 inhibitor | SwissADME | No |
| CYP2D6 inhibitor | SwissADME | No |
| CYP3A4 inhibitor | SwissADME | Yes |
| P-glycoprotein substrate | SwissADME | No |
| Protein identifier | HGNC symbol | Combined score from STITCH database |
|---|---|---|
| ENSP00000215832 | MAPK1 | 700 |
| ENSP00000219070 | MMP2 | 700 |
| ENSP00000222381 | PON1 | 800 |
| ENSP00000222572 | PON2 | 800 |
| ENSP00000225275 | MPO | 797 |
| ENSP00000225831 | CCL2 | 700 |
| ENSP00000227163 | SPI1 | 700 |
| ENSP00000241052 | CAT | 824 |
| ENSP00000258743 | IL6 | 700 |
| ENSP00000262209 | TRPA1 | 700 |
| ENSP00000263025 | MAPK3 | 700 |
| ENSP00000263321 | TYR | 904 |
| ENSP00000265627 | PON3 | 800 |
| ENSP00000270142 | SOD1 | 738 |
| ENSP00000285379 | CA2 | 800 |
| ENSP00000298139 | WRN | 700 |
| ENSP00000306512 | IL8 | 700 |
| ENSP00000311032 | CASP3 | 700 |
| ENSP00000319788 | NQO1 | 914 |
| ENSP00000330237 | CASP9 | 700 |
| ENSP00000351273 | CASP8 | 700 |
| ENSP00000354554 | MT-CYB | 922 |
| ENSP00000355759 | PARP1 | 700 |
| ENSP00000356022 | SOD2 | 700 |
| ENSP00000358327 | CASP7 | 700 |
| ENSP00000361310 | POLH | 700 |
| ENSP00000361548 | MPL | 700 |
| ENSP00000364310 | H2AFX | 700 |
| ENSP00000367198 | LECT1 | 700 |
| ENSP00000380252 | NFE2L2 | 700 |
| ENSP00000398698 | TNF | 700 |
| ENSP00000411532 | TOP2A | 731 |
